1-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 735899
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H22N4OS/c1-13(21)15-9-14(12-22-15)10-19-5-7-20(8-6-19)11-16-17-3-4-18(16)2/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: WFFKPDVMLGCTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14128159
• LogD (pH = 7.4): 1.0835879
• Log P: 1.1351367
• 摩尔折射率: 89.7346 cm^3
• 极化性: 34.27211 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -0.59
• 极化表面积: 41.37 Å^2